Basic Information
Formula
Fe(NiSe2)2
MP-ID
mp-1025359
Elements
3
Sites
7
Density
6.9296
g/cm³
Volume
117.20
ų
Cell a
6.3194
Å
Cell b
6.3194
Å
Cell c
6.2063
Å
α Angle
61.76
°
β Angle
61.76
°
γ Angle
32.93
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 16.42 | 5.3983 | 3.2 | (0,0,1) |
| 16.73 | 5.2980 | 9.1 | (1,1,1) |
| 16.82 | 5.2713 | 12.3 | (1,1,0) |
| 26.27 | 3.3919 | 7.3 | (1,0,0) |
| 28.78 | 3.1024 | 1.1 | (1,1,2) |
| 28.93 | 3.0863 | 1.1 | (1,1,-1) |
| 29.48 | 3.0301 | 3.6 | (2,2,1) |
| 33.19 | 2.6992 | 23.0 | (0,0,2) |
| 33.35 | 2.6863 | 100.0 | (1,0,-1) |
| 33.68 | 2.6613 | 34.5 | (2,1,1) |
| 33.84 | 2.6490 | 53.6 | (2,2,2) |
| 34.02 | 2.6356 | 6.4 | (2,2,0) |
| 35.79 | 2.5087 | 12.2 | (2,1,0) |
| 39.50 | 2.2814 | 5.5 | (2,1,2) |
| 44.63 | 2.0303 | 17.7 | (1,1,-2) |
| 44.84 | 2.0214 | 2.7 | (2,2,3) |
| 44.89 | 2.0194 | 44.2 | (2,1,-1) |
| 45.39 | 1.9981 | 45.6 | (3,2,1) |
| 45.64 | 1.9877 | 19.8 | (3,3,2) |
| 45.74 | 1.9835 | 3.2 | (3,3,1) |
| 46.19 | 1.9655 | 7.9 | (1,0,-2) |
| 50.74 | 1.7994 | 5.0 | (0,0,3) |
| 50.99 | 1.7912 | 62.4 | (2,1,3) |
| 50.99 | 1.7912 | 33.7 | (1,-1,0) |
Energy Properties
Formation Energy/atom
-0.52731
eV/atom
Energy/atom
-5.38644
eV/atom
Energy above Hull
0.0604
eV/atom
Uncorrected Energy
-5.1167
eV/atom
Volume/atom
16.74
ų
c/a Ratio
0.9821
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.6770
μB
Mag. Ordering
FiM
Mag. Sites
3
Magnetization/Volume
0.014310
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9557
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9457
J/mol·K
Ω Parameter
25.1784
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
4.048%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3308
smaller = more stable mixing
VEC
6.286
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.327
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8699
SS Former
1
Phase Tendency
SS
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025359
Reference Citation
The crystal structure and related material properties of Fe(NiSe2)2 were obtained from the Materials Project database (MP-ID: mp-1025359, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Fe(NiSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31940055
_cell_length_b 6.31940055
_cell_length_c 6.20628435
_cell_angle_alpha 61.76091255
_cell_angle_beta 61.76091255
_cell_angle_gamma 32.93154941
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe(NiSe2)2
_chemical_formula_sum 'Fe1 Ni2 Se4'
_cell_volume 117.19708905
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni1 1 0.26045800 0.26045800 0.71155000 1.0
Ni Ni2 1 0.73954200 0.73954200 0.28845000 1.0
Se Se3 1 0.36451800 0.36451800 0.97648900 1.0
Se Se4 1 0.63548200 0.63548200 0.02351100 1.0
Se Se5 1 0.11484500 0.11484500 0.55006300 1.0
Se Se6 1 0.88515500 0.88515500 0.44993700 1.0
